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Y3Er9(FeBi2)2

Alexandria ALEX

Alex-ID: agm016536897 · Space group: Pm (#6)

Basic Information

Formula
Y3Er9(FeBi2)2
Alex-ID
agm016536897
Elements
4
Sites
18
Space group
Pm (#6)
Crystal system
monoclinic
Volume
495.46
ų
Cell a
8.2999
Å
Cell b
4.1626
Å
Cell c
14.3406
Å
α angle
90.00
°
β angle
90.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er9(FeBi2)2
Y
3.00 · 16.7%
Er
9.00 · 50.0%
Fe
2.00 · 11.1%
Bi
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4435
eV/atom
Corrected total energy
-100.8633
eV
Raw total energy
-100.8633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
12.9240
Total magnetisation
1.2049
μB

Additional Information

Prototype ID

A2B3C4D9_2_spg6

Decomposition

Er6FeBi2 Er3Fe ErFe2 Y5Bi3

Computed at

2024-12-21 10:35:32

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016536897).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm016536897
data_agm016536897
_cell_length_a     8.29992
_cell_length_b     4.16264
_cell_length_c     14.34062
_cell_angle_alpha  90.00000
_cell_angle_beta   90.07181
_cell_angle_gamma  90.00000
_cell_volume       495.46157
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.89257 0.50000 0.49981 1.00000
  Y2 Y 0.39318 0.50000 0.00010 1.00000
  Y3 Y 0.80266 0.50000 0.19697 1.00000
  Er1 Er 0.30669 0.50000 0.69400 1.00000
  Er2 Er 0.30439 0.50000 0.30521 1.00000
  Er3 Er 0.80711 0.50000 0.80578 1.00000
  Er4 Er 0.77086 0.00000 0.99971 1.00000
  Er5 Er 0.26827 0.00000 0.50013 1.00000
  Er6 Er 0.61249 0.00000 0.38655 1.00000
  Er7 Er 0.11677 0.00000 0.88363 1.00000
  Er8 Er 0.11387 0.00000 0.11382 1.00000
  Er9 Er 0.61521 0.00000 0.61554 1.00000
  Fe1 Fe 0.99953 0.50000 0.99617 1.00000
  Fe2 Fe 0.49477 0.50000 0.50212 1.00000
  Bi1 Bi 0.00008 0.00000 0.33296 1.00000
  Bi2 Bi 0.50194 0.00000 0.83286 1.00000
  Bi3 Bi 0.49898 0.00000 0.16767 1.00000
  Bi4 Bi 0.00082 0.00000 0.66696 1.00000
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